GENERAL INFO

Title: 000228645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -574.126886405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4231 -0.0277 2.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4487 -72.4220 -63.1919 0.0012 0.0142 -0.1139

JOB |

Energies

Energy Value Units
SCF Done: -574.126886766 Eh
Zero-point correction 0.185586 Eh
Thermal correction to Energy 0.198493 Eh
Thermal correction to Enthalpy 0.199438 Eh
Thermal correction to Gibbs Free Energy 0.143080 Eh
Sum of electronic and zero-point Energies -573.941301 Eh
Sum of electronic and thermal Energies -573.928393 Eh
Sum of electronic and thermal Enthalpies -573.927449 Eh
Sum of electronic and thermal Free Energies -573.983807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4232 0.0016 2.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4487 -72.5084 -63.1905 0.0000 -0.0096 0.0035

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